(3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one

C14H26ClNO4 — CID 90270536

IUPAC(3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one
SMILESCO[C@H]1[C@H](C)OC(=O)[C@@H](NCl)CCC[C@@H]1OCC(C)C
InChIInChI=1S/C14H26ClNO4/c1-9(2)8-19-12-7-5-6-11(16-15)14(17)20-10(3)13(12)18-4/h9-13,16H,5-8H2,1-4H3/t10-,11-,12-,13-/m0/s1
InChIKeyQMQKICDWXWGXNH-CYDGBPFRSA-N
MW307.82 g/mol
LogP2.27
Rot. Bonds5

About (3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one

(3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one (PubChem CID 90270536) has the molecular formula C14H26ClNO4 and a molecular weight of 307.82 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one
PubChem CID90270536
Molecular FormulaC14H26ClNO4
Molecular Weight307.82 g/mol
Exact Mass307.16
IUPAC Name(3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one
SMILESCO[C@H]1[C@H](C)OC(=O)[C@@H](NCl)CCC[C@@H]1OCC(C)C
InChIInChI=1S/C14H26ClNO4/c1-9(2)8-19-12-7-5-6-11(16-15)14(17)20-10(3)13(12)18-4/h9-13,16H,5-8H2,1-4H3/t10-,11-,12-,13-/m0/s1
InChIKeyQMQKICDWXWGXNH-CYDGBPFRSA-N
XLogP2.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one (CID 90270536) is (3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one is CO[C@H]1[C@H](C)OC(=O)[C@@H](NCl)CCC[C@@H]1OCC(C)C.
What is the InChIKey of (3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one?
The InChIKey is QMQKICDWXWGXNH-CYDGBPFRSA-N. The full InChI is InChI=1S/C14H26ClNO4/c1-9(2)8-19-12-7-5-6-11(16-15)14(17)20-10(3)13(12)18-4/h9-13,16H,5-8H2,1-4H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one?
(3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one has a molecular weight of 307.82 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one is sourced from PubChem (CID 90270536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).